methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate

C31H30Cl2FN3O4 — CID 53236633

IUPACmethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C31H30Cl2FN3O4/c1-30(2,3)15-23-31(20-13-10-17(32)14-22(20)36-29(31)40)24(19-6-5-7-21(33)25(19)34)26(37-23)27(38)35-18-11-8-16(9-12-18)28(39)41-4/h5-14,23-24,26,37H,15H2,1-4H3,(H,35,38)(H,36,40)/t23-,24-,26+,31+/m0/s1
InChIKeyMRXLVOLHGMZGOW-ISKXDESKSA-N
MW598.50 g/mol
LogP6.31
Rot. Bonds5

About methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate

methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate (PubChem CID 53236633) has the molecular formula C31H30Cl2FN3O4 and a molecular weight of 598.50 g/mol. Its IUPAC name is methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
PubChem CID53236633
Molecular FormulaC31H30Cl2FN3O4
Molecular Weight598.50 g/mol
Exact Mass597.16
IUPAC Namemethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C31H30Cl2FN3O4/c1-30(2,3)15-23-31(20-13-10-17(32)14-22(20)36-29(31)40)24(19-6-5-7-21(33)25(19)34)26(37-23)27(38)35-18-11-8-16(9-12-18)28(39)41-4/h5-14,23-24,26,37H,15H2,1-4H3,(H,35,38)(H,36,40)/t23-,24-,26+,31+/m0/s1
InChIKeyMRXLVOLHGMZGOW-ISKXDESKSA-N
XLogP6.31
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate (CID 53236633) is methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
The InChIKey is MRXLVOLHGMZGOW-ISKXDESKSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O4/c1-30(2,3)15-23-31(20-13-10-17(32)14-22(20)36-29(31)40)24(19-6-5-7-21(33)25(19)34)26(37-23)27(38)35-18-11-8-16(9-12-18)28(39)41-4/h5-14,23-24,26,37H,15H2,1-4H3,(H,35,38)(H,36,40)/t23-,24-,26+,31+/m0/s1.
What are the key properties of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate has a molecular weight of 598.50 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate is sourced from PubChem (CID 53236633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).